Data quality metrics extracted from 8w1x.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "416a3f4cc0063ce2e81c92aee59752a9",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 150.463,
    "b": 150.463,
    "c": 155.166,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.350],
    "number_observations": 239629,
    "number_observations_unique": 67568,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.201
      },
      {
        "type": "R(meas)",
        "value": 0.235
      },
      {
        "type": "R(pim)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 3.700
      },
      {
        "type": "Completeness",
        "value": 90.600
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.390,2.350],
      "number_observations_unique": 3393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.951
        },
        {
          "type": "R(meas)",
          "value": 1.128
        },
        {
          "type": "R(pim)",
          "value": 0.594
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.405
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.390],
      "number_observations_unique": 3421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.906
        },
        {
          "type": "R(meas)",
          "value": 1.069
        },
        {
          "type": "R(pim)",
          "value": 0.558
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.460
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 3433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.794
        },
        {
          "type": "R(meas)",
          "value": 0.935
        },
        {
          "type": "R(pim)",
          "value": 0.485
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.501
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 3457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.721
        },
        {
          "type": "R(meas)",
          "value": 0.850
        },
        {
          "type": "R(pim)",
          "value": 0.441
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 3430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.663
        },
        {
          "type": "R(meas)",
          "value": 0.780
        },
        {
          "type": "R(pim)",
          "value": 0.402
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.618
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.590],
      "number_observations_unique": 3430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.618
        },
        {
          "type": "R(meas)",
          "value": 0.727
        },
        {
          "type": "R(pim)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.657
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.650],
      "number_observations_unique": 3417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "R(meas)",
          "value": 0.659
        },
        {
          "type": "R(pim)",
          "value": 0.340
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.483
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.710],
      "number_observations_unique": 3433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "R(meas)",
          "value": 0.569
        },
        {
          "type": "R(pim)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.756
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.790],
      "number_observations_unique": 3394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "R(meas)",
          "value": 0.507
        },
        {
          "type": "R(pim)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.870],
      "number_observations_unique": 3423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.422
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.960],
      "number_observations_unique": 3385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "R(pim)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.070],
      "number_observations_unique": 3386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "R(pim)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.190],
      "number_observations_unique": 3384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.330],
      "number_observations_unique": 3362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.510],
      "number_observations_unique": 3345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.730],
      "number_observations_unique": 3331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 89.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [4.420,4.020],
      "number_observations_unique": 3330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.420],
      "number_observations_unique": 3279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [6.370,5.060],
      "number_observations_unique": 3270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 85.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.370],
      "number_observations_unique": 3265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 80.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.430
High resolution limit [Å] 2.350 6.370 2.390
R(merge) 0.2010 0.0580 0.9060
R(meas) 0.2350 0.0670 1.0690
R(pim) 0.1190 0.0320 0.5580
CC(1/2) - 0.994 0.460
Completeness [%] 90.6 80.7 93.3
Multiplicity 3.5 3.7 3.5


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.370 0.0580 0.0670 0.0320 0.994 80.7 3.7
6.370-5.060 0.0910 0.1050 0.0510 0.988 85.0 3.6
5.060-4.420 0.0940 0.1080 0.0530 0.986 86.7 3.6
4.420-4.020 0.1110 0.1300 0.0650 0.976 88.0 3.6
4.020-3.730 0.1260 0.1470 0.0730 0.972 89.0 3.6
3.730-3.510 0.1470 0.1710 0.0850 0.971 89.8 3.6
3.510-3.330 0.1710 0.1980 0.0990 0.962 90.2 3.6
3.330-3.190 0.2050 0.2390 0.1200 0.950 90.9 3.6
3.190-3.070 0.2470 0.2880 0.1450 0.925 91.3 3.6
3.070-2.960 0.3080 0.3600 0.1820 0.886 91.7 3.5
2.960-2.870 0.3600 0.4220 0.2150 0.839 92.0 3.5
2.870-2.790 0.4330 0.5070 0.2590 0.783 92.3 3.5
2.790-2.710 0.4850 0.5690 0.2910 0.756 92.6 3.5
2.710-2.650 0.5600 0.6590 0.3400 0.483 93.1 3.5
2.650-2.590 0.6180 0.7270 0.3750 0.657 93.2 3.5
2.590-2.530 0.6630 0.7800 0.4020 0.618 93.1 3.5
2.530-2.480 0.7210 0.8500 0.4410 0.578 93.6 3.5
2.480-2.430 0.7940 0.9350 0.4850 0.501 94.0 3.5
2.430-2.390 0.9060 1.0690 0.5580 0.460 93.3 3.5
2.390-2.350 0.9510 1.1280 0.5940 0.405 92.6 3.4